N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

C99H192N3O18P — CID 173116732

IUPACN,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](CO)CO[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.CCN(CC)CC
InChIInChI=1S/C93H177N2O18P.C6H15N/c1-7-13-19-25-31-37-40-46-52-58-64-70-86(100)108-80(67-61-55-49-43-34-28-22-16-10-4)73-84(98)94-79(76-96)78-107-93-90(95-85(99)74-81(68-62-56-50-44-35-29-23-17-11-5)109-87(101)71-65-59-53-47-41-38-32-26-20-14-8-2)92(91(83(77-97)111-93)113-114(104,105)106)112-89(103)75-82(69-63-57-51-45-36-30-24-18-12-6)110-88(102)72-66-60-54-48-42-39-33-27-21-15-9-3;1-4-7(5-2)6-3/h79-83,90-93,96-97H,7-78H2,1-6H3,(H,94,98)(H,95,99)(H2,104,105,106);4-6H2,1-3H3/t79-,80+,81+,82+,83+,90-,91+,92+,93-;/m0./s1
InChIKeyNRPMXRSNOSFRAF-GNSWBVRCSA-N
MW1743.60 g/mol
LogP25.19
Rot. Bonds88

About N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 173116732) has the molecular formula C99H192N3O18P and a molecular weight of 1743.60 g/mol. Its IUPAC name is N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound NameN,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
PubChem CID173116732
Molecular FormulaC99H192N3O18P
Molecular Weight1743.60 g/mol
Exact Mass1742.39
IUPAC NameN,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](CO)CO[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.CCN(CC)CC
InChIInChI=1S/C93H177N2O18P.C6H15N/c1-7-13-19-25-31-37-40-46-52-58-64-70-86(100)108-80(67-61-55-49-43-34-28-22-16-10-4)73-84(98)94-79(76-96)78-107-93-90(95-85(99)74-81(68-62-56-50-44-35-29-23-17-11-5)109-87(101)71-65-59-53-47-41-38-32-26-20-14-8-2)92(91(83(77-97)111-93)113-114(104,105)106)112-89(103)75-82(69-63-57-51-45-36-30-24-18-12-6)110-88(102)72-66-60-54-48-42-39-33-27-21-15-9-3;1-4-7(5-2)6-3/h79-83,90-93,96-97H,7-78H2,1-6H3,(H,94,98)(H,95,99)(H2,104,105,106);4-6H2,1-3H3/t79-,80+,81+,82+,83+,90-,91+,92+,93-;/m0./s1
InChIKeyNRPMXRSNOSFRAF-GNSWBVRCSA-N
XLogP25.19
TPSA292.32 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds88
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.60
LogP ≤ 525.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-3-hydroxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-undecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 87597995
[(2R,3R,4R,5S,6R)-2-[(2S)-3-amino-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-oxopropoxy]-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hexanoyloxytetradecanoate;N,N-diethylethanamine
CID 173279902
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 58890137
(2S)-2-[[(3R)-3-heptanoyloxytetradecanoyl]amino]-3-[(2R,3R,4R,5S,6R)-3-[[(3R)-3-heptanoyloxytetradecanoyl]amino]-4-[(3R)-3-heptanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 56632402
(2S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-undecanoyloxytetradecanoyl]amino]-4-[(3R)-3-undecanoyloxytetradecanoyl]oxyoxan-2-yl]oxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propanoic acid
CID 56610164
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 89083155
(2S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propanoic acid
CID 11159260
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 87596412
(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(2R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 126687682
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 71452796
[(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[(2S)-3-methoxy-3-oxo-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 90955153
[(2R,3R,4R,5S,6R)-2-[(2S)-3-amino-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-oxopropoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 10351567

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The IUPAC name of N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 173116732) is N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The canonical SMILES for N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](CO)CO[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The InChIKey is NRPMXRSNOSFRAF-GNSWBVRCSA-N. The full InChI is InChI=1S/C93H177N2O18P.C6H15N/c1-7-13-19-25-31-37-40-46-52-58-64-70-86(100)108-80(67-61-55-49-43-34-28-22-16-10-4)73-84(98)94-79(76-96)78-107-93-90(95-85(99)74-81(68-62-56-50-44-35-29-23-17-11-5)109-87(101)71-65-59-53-47-41-38-32-26-20-14-8-2)92(91(83(77-97)111-93)113-114(104,105)106)112-89(103)75-82(69-63-57-51-45-36-30-24-18-12-6)110-88(102)72-66-60-54-48-42-39-33-27-21-15-9-3;1-4-7(5-2)6-3/h79-83,90-93,96-97H,7-78H2,1-6H3,(H,94,98)(H,95,99)(H2,104,105,106);4-6H2,1-3H3/t79-,80+,81+,82+,83+,90-,91+,92+,93-;/m0./s1.
What are the key properties of N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1743.60 g/mol, XLogP of 25.19, 88 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;[(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-3-hydroxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 173116732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).